NaCa5TmMg5(SiO3)12

Alexandria ALEX

Alex-ID: agm010343798 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

NaCa5TmMg5(SiO3)12

Alex-ID

agm010343798

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

697.88

Å³

Cell a

6.7421

Cell b

6.7421

Cell c

16.0847

α angle

77.83

β angle

102.17

γ angle

95.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa5TmMg5(SiO3)12

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

5.00 · 8.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0082

eV/atom

Formation energy

-3.3433

eV/atom

Corrected total energy

-467.9458

Raw total energy

-442.6633

Electronic Structure

Indirect band gap

4.8231

Direct band gap

4.8231

DOS at Fermi level

0.0000

Total magnetisation

0.2174

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

CaMg(SiO3)2 Tm2Si2O7 NaTmSiO4 Na3Tm(Si2O5)3

Computed at

2024-12-05 21:48:07

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010343798).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010343798
data_agm010343798
_cell_length_a     6.74209
_cell_length_b     6.74209
_cell_length_c     16.08470
_cell_angle_alpha  77.82994
_cell_angle_beta   102.17006
_cell_angle_gamma  95.11516
_cell_volume       697.88401
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.29587 0.29587 0.50000 1.00000
  Ca1 Ca 0.70922 0.68387 0.32519 1.00000
  Ca2 Ca 0.29786 0.30188 0.16311 1.00000
  Ca3 Ca 0.70430 0.70430 0.00000 1.00000
  Ca4 Ca 0.30188 0.29786 0.83689 1.00000
  Ca5 Ca 0.68387 0.70922 0.67481 1.00000
  Tm1 Tm 0.90680 0.90680 0.50000 1.00000
  Mg1 Mg 0.10180 0.10075 0.32994 1.00000
  Mg2 Mg 0.91139 0.90907 0.16595 1.00000
  Mg3 Mg 0.09401 0.09401 0.00000 1.00000
  Mg4 Mg 0.90907 0.91139 0.83405 1.00000
  Mg5 Mg 0.10075 0.10180 0.67006 1.00000
  Si1 Si 0.19574 0.61892 0.32788 1.00000
  Si2 Si 0.61831 0.19421 0.33378 1.00000
  Si3 Si 0.37990 0.80745 0.16074 1.00000
  Si4 Si 0.81028 0.38151 0.17057 1.00000
  Si5 Si 0.19362 0.62330 0.99414 1.00000
  Si6 Si 0.62330 0.19362 0.00586 1.00000
  Si7 Si 0.38151 0.81028 0.82943 1.00000
  Si8 Si 0.80745 0.37990 0.83926 1.00000
  Si9 Si 0.19421 0.61831 0.66622 1.00000
  Si10 Si 0.61892 0.19574 0.67212 1.00000
  Si11 Si 0.37270 0.79630 0.49431 1.00000
  Si12 Si 0.79630 0.37270 0.50569 1.00000
  O1 O 0.36422 0.66092 0.41797 1.00000
  O2 O 0.10464 0.39134 0.35080 1.00000
  O3 O 0.03377 0.79912 0.29680 1.00000
  O4 O 0.78882 0.02360 0.36109 1.00000
  O5 O 0.38708 0.12007 0.30462 1.00000
  O6 O 0.34007 0.63887 0.25153 1.00000
  O7 O 0.66645 0.36740 0.24628 1.00000
  O8 O 0.61307 0.88385 0.18750 1.00000
  O9 O 0.20532 0.97326 0.13042 1.00000
  O10 O 0.97318 0.20469 0.19992 1.00000
  O11 O 0.88823 0.61330 0.14271 1.00000
  O12 O 0.36127 0.66415 0.08483 1.00000
  O13 O 0.63976 0.33802 0.08108 1.00000
  O14 O 0.11433 0.39135 0.02133 1.00000
  O15 O 0.02948 0.79934 0.96437 1.00000
  O16 O 0.79934 0.02948 0.03563 1.00000
  O17 O 0.39135 0.11433 0.97867 1.00000
  O18 O 0.33802 0.63976 0.91892 1.00000
  O19 O 0.66415 0.36127 0.91517 1.00000
  O20 O 0.61330 0.88823 0.85729 1.00000
  O21 O 0.20469 0.97318 0.80008 1.00000
  O22 O 0.97326 0.20532 0.86958 1.00000
  O23 O 0.88385 0.61307 0.81250 1.00000
  O24 O 0.36740 0.66645 0.75372 1.00000
  O25 O 0.63887 0.34007 0.74847 1.00000
  O26 O 0.12007 0.38708 0.69538 1.00000
  O27 O 0.02360 0.78882 0.63891 1.00000
  O28 O 0.79912 0.03377 0.70320 1.00000
  O29 O 0.39134 0.10464 0.64920 1.00000
  O30 O 0.32510 0.64289 0.58657 1.00000
  O31 O 0.66092 0.36422 0.58203 1.00000
  O32 O 0.60336 0.87606 0.52626 1.00000
  O33 O 0.20438 0.96721 0.45971 1.00000
  O34 O 0.96721 0.20438 0.54029 1.00000
  O35 O 0.87606 0.60336 0.47374 1.00000
  O36 O 0.64289 0.32510 0.41343 1.00000

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